9GPD

ManDH5 E303Q mutant in complex with mannotriose a beta-D-Mannanase of GH5 family from Dictyoglomus thermophilium

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-09-30
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	I 2 2 2
Unit cell lengths	95.785, 99.114, 153.841
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	83.300 - 1.350
R-factor	0.1564
Rwork	0.156
R-free	0.16740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Native ManDH5
RMSD bond length	0.009
RMSD bond angle	1.125
Data reduction software	XDS
Data scaling software	xia2 (CCP4i2 7.0.078)
Phasing software	PHASER (1.14_3228)
Refinement software	PHENIX (1.14_3228)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	83.300	1.370
High resolution limit [Å]	1.350	1.350
Number of reflections	159142	7778
<I/σ(I)>	22.1	3.4
Completeness [%]	99.7	99
Redundancy	13.3	13.6
CC(1/2)	1.000	0.894

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		294	0.1M MMT buffer pH 7.0, 27% PEG 1500, 0.01% Na-azide Protein solution (in tris) was mixed with mannotetraose solution (in tris), final conentrations: 0.22mM protein, 15mM M3